USER  MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=5
USER  MOD reduce.3.24.130724 removed 102 hydrogens (0 hets)
USER  MOD -----------------------------------------------------------------
USER  MOD scores for adjustable sidechains, with "set" totals for H,N and Q
USER  MOD "o" means original, "f" means flipped, "180deg" is methyl default
USER  MOD "!" flags a clash with an overlap of 0.40A or greater
USER  MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip
USER  MOD Set 1.1: A  10 CYS SG  :   rot  180:sc=   -1.93
USER  MOD Set 1.2: A  12 HIS     :     no HD1:sc=   -19.8! C(o=-35!,f=-28!)
USER  MOD Set 1.3: A  19 CYS SG  :   rot  -80:sc=   -8.49!
USER  MOD Set 1.4: A  22 CYS SG  :   rot  -83:sc=    -4.9!
USER  MOD Single : A  13 SER OG  :   rot  170:sc= 0.00793
USER  MOD Single : A  14 MET CE  :methyl  180:sc=       0   (180deg=0)
USER  MOD Single : A  15 THR OG1 :   rot -154:sc=   -1.28
USER  MOD Single : A  21 LYS NZ  :NH3+    180:sc=       0   (180deg=0)
USER  MOD -----------------------------------------------------------------
ATOM    122  N   ILE A   9      -7.754  -1.719   0.064  1.00 22.13           N
ATOM    123  CA  ILE A   9      -7.581  -0.312  -0.256  1.00 73.43           C
ATOM    124  C   ILE A   9      -6.834   0.378   0.887  1.00 43.33           C
ATOM    125  O   ILE A   9      -7.336   0.450   2.008  1.00 62.32           O
ATOM    126  CB  ILE A   9      -8.929   0.332  -0.587  1.00 21.41           C
ATOM    127  CG1 ILE A   9      -9.761  -0.574  -1.496  1.00 21.32           C
ATOM    128  CG2 ILE A   9      -8.738   1.726  -1.187  1.00 73.14           C
ATOM    129  CD1 ILE A   9      -9.188  -0.604  -2.915  1.00  1.32           C
ATOM      0  HA  ILE A   9      -6.971  -0.197  -1.152  1.00 73.43           H   new
ATOM      0  HB  ILE A   9      -9.486   0.455   0.342  1.00 21.41           H   new
ATOM      0 HG12 ILE A   9      -9.782  -1.584  -1.087  1.00 21.32           H   new
ATOM      0 HG13 ILE A   9     -10.791  -0.220  -1.524  1.00 21.32           H   new
ATOM      0 HG21 ILE A   9      -9.711   2.161  -1.413  1.00 73.14           H   new
ATOM      0 HG22 ILE A   9      -8.214   2.361  -0.473  1.00 73.14           H   new
ATOM      0 HG23 ILE A   9      -8.153   1.651  -2.103  1.00 73.14           H   new
ATOM      0 HD11 ILE A   9      -9.799  -1.255  -3.540  1.00  1.32           H   new
ATOM      0 HD12 ILE A   9      -9.191   0.404  -3.330  1.00  1.32           H   new
ATOM      0 HD13 ILE A   9      -8.166  -0.982  -2.887  1.00  1.32           H   new
ATOM    141  N   CYS A  10      -5.646   0.867   0.564  1.00 52.43           N
ATOM    142  CA  CYS A  10      -4.824   1.550   1.550  1.00 23.52           C
ATOM    143  C   CYS A  10      -4.787   3.038   1.197  1.00  4.04           C
ATOM    144  O   CYS A  10      -5.295   3.445   0.153  1.00 44.02           O
ATOM    145  CB  CYS A  10      -3.420   0.947   1.630  1.00 41.12           C
ATOM    146  SG  CYS A  10      -2.878   0.856   3.375  1.00 63.12           S
ATOM      0  H   CYS A  10      -5.232   0.804  -0.366  1.00 52.43           H   new
ATOM      0  HA  CYS A  10      -5.260   1.424   2.541  1.00 23.52           H   new
ATOM      0  HB2 CYS A  10      -3.417  -0.049   1.187  1.00 41.12           H   new
ATOM      0  HB3 CYS A  10      -2.721   1.554   1.054  1.00 41.12           H   new
ATOM      0  HG  CYS A  10      -1.686   0.341   3.433  1.00 63.12           H   new
ATOM    151  N   ALA A  11      -4.182   3.810   2.088  1.00  2.14           N
ATOM    152  CA  ALA A  11      -4.072   5.244   1.885  1.00 33.53           C
ATOM    153  C   ALA A  11      -2.776   5.550   1.134  1.00 42.35           C
ATOM    154  O   ALA A  11      -2.283   6.677   1.174  1.00 43.05           O
ATOM    155  CB  ALA A  11      -4.147   5.959   3.235  1.00  3.44           C
ATOM      0  H   ALA A  11      -3.763   3.469   2.953  1.00  2.14           H   new
ATOM      0  HA  ALA A  11      -4.899   5.610   1.277  1.00 33.53           H   new
ATOM      0  HB1 ALA A  11      -4.064   7.035   3.082  1.00  3.44           H   new
ATOM      0  HB2 ALA A  11      -5.100   5.733   3.714  1.00  3.44           H   new
ATOM      0  HB3 ALA A  11      -3.331   5.619   3.872  1.00  3.44           H   new
ATOM    161  N   HIS A  12      -2.260   4.528   0.467  1.00 12.23           N
ATOM    162  CA  HIS A  12      -1.030   4.675  -0.292  1.00 64.32           C
ATOM    163  C   HIS A  12      -1.150   3.918  -1.616  1.00 20.22           C
ATOM    164  O   HIS A  12      -0.754   4.426  -2.665  1.00  3.42           O
ATOM    165  CB  HIS A  12       0.177   4.229   0.537  1.00  3.01           C
ATOM    166  CG  HIS A  12      -0.133   3.998   1.997  1.00 55.12           C
ATOM    167  ND1 HIS A  12       0.698   4.428   3.018  1.00 74.31           N
ATOM    168  CD2 HIS A  12      -1.192   3.381   2.597  1.00 52.45           C
ATOM    169  CE1 HIS A  12       0.155   4.078   4.174  1.00 52.50           C
ATOM    170  NE2 HIS A  12      -1.016   3.429   3.912  1.00 51.14           N
ATOM      0  H   HIS A  12      -2.671   3.595   0.437  1.00 12.23           H   new
ATOM      0  HA  HIS A  12      -0.868   5.727  -0.527  1.00 64.32           H   new
ATOM      0  HB2 HIS A  12       0.578   3.309   0.111  1.00  3.01           H   new
ATOM      0  HB3 HIS A  12       0.959   4.984   0.457  1.00  3.01           H   new
ATOM      0  HD2 HIS A  12      -2.031   2.930   2.088  1.00 52.45           H   new
ATOM      0  HE1 HIS A  12       0.567   4.272   5.153  1.00 52.50           H   new
ATOM      0  HE2 HIS A  12      -1.651   3.044   4.611  1.00 51.14           H   new
ATOM    179  N   SER A  13      -1.699   2.715  -1.526  1.00 22.04           N
ATOM    180  CA  SER A  13      -1.876   1.883  -2.703  1.00 35.34           C
ATOM    181  C   SER A  13      -3.271   1.255  -2.695  1.00  2.15           C
ATOM    182  O   SER A  13      -4.239   1.875  -3.132  1.00 52.11           O
ATOM    183  CB  SER A  13      -0.804   0.794  -2.776  1.00 13.35           C
ATOM    184  OG  SER A  13       0.468   1.321  -3.144  1.00 13.42           O
ATOM      0  H   SER A  13      -2.027   2.297  -0.655  1.00 22.04           H   new
ATOM      0  HA  SER A  13      -1.773   2.514  -3.586  1.00 35.34           H   new
ATOM      0  HB2 SER A  13      -0.725   0.298  -1.809  1.00 13.35           H   new
ATOM      0  HB3 SER A  13      -1.106   0.036  -3.499  1.00 13.35           H   new
ATOM      0  HG  SER A  13       1.155   0.632  -3.024  1.00 13.42           H   new
ATOM    190  N   MET A  14      -3.331   0.030  -2.190  1.00 35.42           N
ATOM    191  CA  MET A  14      -4.591  -0.689  -2.119  1.00 21.02           C
ATOM    192  C   MET A  14      -4.632  -1.603  -0.893  1.00  4.54           C
ATOM    193  O   MET A  14      -5.223  -1.253   0.128  1.00 70.12           O
ATOM    194  CB  MET A  14      -4.774  -1.526  -3.387  1.00 13.53           C
ATOM    195  CG  MET A  14      -3.427  -1.827  -4.044  1.00  2.31           C
ATOM    196  SD  MET A  14      -3.027  -0.555  -5.230  1.00 13.15           S
ATOM    197  CE  MET A  14      -3.957  -1.139  -6.637  1.00 22.35           C
ATOM      0  H   MET A  14      -2.527  -0.482  -1.827  1.00 35.42           H   new
ATOM      0  HA  MET A  14      -5.398   0.038  -2.034  1.00 21.02           H   new
ATOM      0  HB2 MET A  14      -5.279  -2.460  -3.141  1.00 13.53           H   new
ATOM      0  HB3 MET A  14      -5.414  -0.993  -4.090  1.00 13.53           H   new
ATOM      0  HG2 MET A  14      -2.648  -1.885  -3.284  1.00  2.31           H   new
ATOM      0  HG3 MET A  14      -3.463  -2.798  -4.538  1.00  2.31           H   new
ATOM      0  HE1 MET A  14      -3.818  -0.455  -7.474  1.00 22.35           H   new
ATOM      0  HE2 MET A  14      -3.607  -2.132  -6.918  1.00 22.35           H   new
ATOM      0  HE3 MET A  14      -5.015  -1.187  -6.379  1.00 22.35           H   new
ATOM    207  N   THR A  15      -3.995  -2.757  -1.034  1.00 10.53           N
ATOM    208  CA  THR A  15      -3.951  -3.724   0.050  1.00 22.50           C
ATOM    209  C   THR A  15      -2.548  -3.781   0.657  1.00  3.25           C
ATOM    210  O   THR A  15      -1.638  -3.099   0.190  1.00 42.13           O
ATOM    211  CB  THR A  15      -4.432  -5.069  -0.497  1.00 63.45           C
ATOM    212  OG1 THR A  15      -3.264  -5.644  -1.079  1.00  5.40           O
ATOM    213  CG2 THR A  15      -5.396  -4.913  -1.675  1.00 43.52           C
ATOM      0  H   THR A  15      -3.506  -3.044  -1.882  1.00 10.53           H   new
ATOM      0  HA  THR A  15      -4.612  -3.434   0.866  1.00 22.50           H   new
ATOM      0  HB  THR A  15      -4.921  -5.630   0.299  1.00 63.45           H   new
ATOM      0  HG1 THR A  15      -3.525  -6.270  -1.786  1.00  5.40           H   new
ATOM      0 HG21 THR A  15      -5.706  -5.898  -2.024  1.00 43.52           H   new
ATOM      0 HG22 THR A  15      -6.272  -4.349  -1.356  1.00 43.52           H   new
ATOM      0 HG23 THR A  15      -4.897  -4.381  -2.485  1.00 43.52           H   new
ATOM    221  N   PHE A  16      -2.417  -4.600   1.690  1.00 22.33           N
ATOM    222  CA  PHE A  16      -1.141  -4.755   2.366  1.00  0.03           C
ATOM    223  C   PHE A  16      -0.114  -5.428   1.452  1.00 34.05           C
ATOM    224  O   PHE A  16       1.088  -5.218   1.603  1.00 51.31           O
ATOM    225  CB  PHE A  16      -1.385  -5.649   3.584  1.00 64.23           C
ATOM    226  CG  PHE A  16      -1.808  -4.886   4.840  1.00  4.33           C
ATOM    227  CD1 PHE A  16      -0.864  -4.378   5.678  1.00 61.02           C
ATOM    228  CD2 PHE A  16      -3.128  -4.718   5.121  1.00 11.32           C
ATOM    229  CE1 PHE A  16      -1.257  -3.671   6.844  1.00 11.25           C
ATOM    230  CE2 PHE A  16      -3.521  -4.010   6.288  1.00 53.51           C
ATOM    231  CZ  PHE A  16      -2.577  -3.501   7.124  1.00  4.15           C
ATOM      0  H   PHE A  16      -3.175  -5.164   2.075  1.00 22.33           H   new
ATOM      0  HA  PHE A  16      -0.750  -3.778   2.650  1.00  0.03           H   new
ATOM      0  HB2 PHE A  16      -2.156  -6.379   3.338  1.00 64.23           H   new
ATOM      0  HB3 PHE A  16      -0.474  -6.208   3.800  1.00 64.23           H   new
ATOM      0  HD1 PHE A  16       0.184  -4.513   5.456  1.00 61.02           H   new
ATOM      0  HD2 PHE A  16      -3.877  -5.123   4.457  1.00 11.32           H   new
ATOM      0  HE1 PHE A  16      -0.508  -3.268   7.509  1.00 11.25           H   new
ATOM      0  HE2 PHE A  16      -4.569  -3.876   6.511  1.00 53.51           H   new
ATOM      0  HZ  PHE A  16      -2.876  -2.962   8.011  1.00  4.15           H   new
ATOM    241  N   GLU A  17      -0.627  -6.222   0.524  1.00 63.14           N
ATOM    242  CA  GLU A  17       0.231  -6.927  -0.415  1.00 10.42           C
ATOM    243  C   GLU A  17       0.706  -5.977  -1.516  1.00 33.05           C
ATOM    244  O   GLU A  17       1.783  -6.163  -2.078  1.00 54.12           O
ATOM    245  CB  GLU A  17      -0.488  -8.139  -1.009  1.00 63.53           C
ATOM    246  CG  GLU A  17      -1.806  -8.409  -0.280  1.00 54.42           C
ATOM    247  CD  GLU A  17      -1.581  -8.539   1.228  1.00 44.33           C
ATOM    248  OE1 GLU A  17      -2.537  -8.425   2.010  1.00 65.23           O
ATOM    249  OE2 GLU A  17      -0.360  -8.767   1.580  1.00 33.30           O
ATOM      0  H   GLU A  17      -1.625  -6.393   0.402  1.00 63.14           H   new
ATOM      0  HA  GLU A  17       1.105  -7.292   0.124  1.00 10.42           H   new
ATOM      0  HB2 GLU A  17      -0.683  -7.967  -2.068  1.00 63.53           H   new
ATOM      0  HB3 GLU A  17       0.155  -9.016  -0.941  1.00 63.53           H   new
ATOM      0  HG2 GLU A  17      -2.508  -7.599  -0.478  1.00 54.42           H   new
ATOM      0  HG3 GLU A  17      -2.258  -9.324  -0.664  1.00 54.42           H   new
ATOM    257  N   GLU A  18      -0.122  -4.979  -1.790  1.00 12.22           N
ATOM    258  CA  GLU A  18       0.201  -3.999  -2.813  1.00 75.31           C
ATOM    259  C   GLU A  18       0.541  -2.653  -2.171  1.00 74.10           C
ATOM    260  O   GLU A  18       0.895  -1.702  -2.866  1.00 55.30           O
ATOM    261  CB  GLU A  18      -0.947  -3.855  -3.814  1.00 73.51           C
ATOM    262  CG  GLU A  18      -0.997  -5.050  -4.767  1.00 65.42           C
ATOM    263  CD  GLU A  18      -1.816  -4.722  -6.018  1.00 13.25           C
ATOM    264  OE1 GLU A  18      -3.051  -4.642  -5.946  1.00 32.21           O
ATOM    265  OE2 GLU A  18      -1.124  -4.547  -7.092  1.00 51.21           O
ATOM      0  H   GLU A  18      -1.015  -4.828  -1.321  1.00 12.22           H   new
ATOM      0  HA  GLU A  18       1.076  -4.349  -3.361  1.00 75.31           H   new
ATOM      0  HB2 GLU A  18      -1.893  -3.773  -3.279  1.00 73.51           H   new
ATOM      0  HB3 GLU A  18      -0.823  -2.935  -4.385  1.00 73.51           H   new
ATOM      0  HG2 GLU A  18       0.016  -5.332  -5.055  1.00 65.42           H   new
ATOM      0  HG3 GLU A  18      -1.434  -5.908  -4.257  1.00 65.42           H   new
ATOM    273  N   CYS A  19       0.421  -2.615  -0.852  1.00 14.34           N
ATOM    274  CA  CYS A  19       0.711  -1.401  -0.108  1.00 33.21           C
ATOM    275  C   CYS A  19       1.759  -1.728   0.955  1.00  3.44           C
ATOM    276  O   CYS A  19       1.801  -1.092   2.008  1.00 70.02           O
ATOM    277  CB  CYS A  19      -0.555  -0.796   0.504  1.00 24.41           C
ATOM    278  SG  CYS A  19      -0.316   0.995   0.792  1.00 13.13           S
ATOM      0  H   CYS A  19       0.127  -3.406  -0.279  1.00 14.34           H   new
ATOM      0  HA  CYS A  19       1.106  -0.643  -0.784  1.00 33.21           H   new
ATOM      0  HB2 CYS A  19      -1.403  -0.956  -0.162  1.00 24.41           H   new
ATOM      0  HB3 CYS A  19      -0.789  -1.296   1.444  1.00 24.41           H   new
ATOM      0  HG  CYS A  19       0.361   1.172   1.887  1.00 13.13           H   new
ATOM    284  N   PRO A  20       2.602  -2.747   0.638  1.00  0.21           N
ATOM    285  CA  PRO A  20       3.648  -3.167   1.555  1.00 41.02           C
ATOM    286  C   PRO A  20       4.805  -2.165   1.563  1.00 24.52           C
ATOM    287  O   PRO A  20       5.519  -2.044   2.557  1.00 20.32           O
ATOM    288  CB  PRO A  20       4.061  -4.548   1.074  1.00 23.13           C
ATOM    289  CG  PRO A  20       3.566  -4.657  -0.358  1.00 33.33           C
ATOM    290  CD  PRO A  20       2.582  -3.523  -0.599  1.00 44.43           C
ATOM      0  HA  PRO A  20       3.310  -3.205   2.590  1.00 41.02           H   new
ATOM      0  HB2 PRO A  20       5.143  -4.671   1.123  1.00 23.13           H   new
ATOM      0  HB3 PRO A  20       3.623  -5.326   1.699  1.00 23.13           H   new
ATOM      0  HG2 PRO A  20       4.401  -4.593  -1.056  1.00 33.33           H   new
ATOM      0  HG3 PRO A  20       3.085  -5.621  -0.523  1.00 33.33           H   new
ATOM      0  HD2 PRO A  20       2.880  -2.915  -1.453  1.00 44.43           H   new
ATOM      0  HD3 PRO A  20       1.583  -3.904  -0.812  1.00 44.43           H   new
ATOM    298  N   LYS A  21       4.955  -1.475   0.442  1.00 41.31           N
ATOM    299  CA  LYS A  21       6.013  -0.488   0.307  1.00 23.34           C
ATOM    300  C   LYS A  21       5.671   0.739   1.153  1.00 53.12           C
ATOM    301  O   LYS A  21       6.548   1.327   1.785  1.00 24.10           O
ATOM    302  CB  LYS A  21       6.262  -0.169  -1.168  1.00 51.01           C
ATOM    303  CG  LYS A  21       7.695  -0.526  -1.573  1.00 13.35           C
ATOM    304  CD  LYS A  21       8.622   0.683  -1.433  1.00  0.55           C
ATOM    305  CE  LYS A  21       9.839   0.549  -2.350  1.00 14.45           C
ATOM    306  NZ  LYS A  21      10.958   1.380  -1.849  1.00 73.13           N
ATOM      0  H   LYS A  21       4.362  -1.580  -0.381  1.00 41.31           H   new
ATOM      0  HA  LYS A  21       6.955  -0.884   0.687  1.00 23.34           H   new
ATOM      0  HB2 LYS A  21       5.557  -0.723  -1.788  1.00 51.01           H   new
ATOM      0  HB3 LYS A  21       6.082   0.891  -1.350  1.00 51.01           H   new
ATOM      0  HG2 LYS A  21       8.060  -1.343  -0.950  1.00 13.35           H   new
ATOM      0  HG3 LYS A  21       7.708  -0.881  -2.603  1.00 13.35           H   new
ATOM      0  HD2 LYS A  21       8.076   1.594  -1.677  1.00  0.55           H   new
ATOM      0  HD3 LYS A  21       8.951   0.776  -0.398  1.00  0.55           H   new
ATOM      0  HE2 LYS A  21      10.149  -0.495  -2.404  1.00 14.45           H   new
ATOM      0  HE3 LYS A  21       9.575   0.856  -3.362  1.00 14.45           H   new
ATOM      0  HZ1 LYS A  21      11.777   1.278  -2.482  1.00 73.13           H   new
ATOM      0  HZ2 LYS A  21      10.664   2.377  -1.821  1.00 73.13           H   new
ATOM      0  HZ3 LYS A  21      11.220   1.069  -0.892  1.00 73.13           H   new
ATOM    320  N   CYS A  22       4.394   1.091   1.138  1.00 20.14           N
ATOM    321  CA  CYS A  22       3.925   2.239   1.896  1.00 24.14           C
ATOM    322  C   CYS A  22       4.392   2.081   3.344  1.00 22.14           C
ATOM    323  O   CYS A  22       4.551   3.069   4.060  1.00  1.11           O
ATOM    324  CB  CYS A  22       2.406   2.398   1.800  1.00 70.42           C
ATOM    325  SG  CYS A  22       1.609   1.713   3.298  1.00  1.15           S
ATOM      0  H   CYS A  22       3.669   0.602   0.613  1.00 20.14           H   new
ATOM      0  HA  CYS A  22       4.347   3.152   1.477  1.00 24.14           H   new
ATOM      0  HB2 CYS A  22       2.149   3.452   1.691  1.00 70.42           H   new
ATOM      0  HB3 CYS A  22       2.034   1.885   0.913  1.00 70.42           H   new
ATOM      0  HG  CYS A  22       1.479   0.426   3.170  1.00  1.15           H   new